subroutine hexene_init()
use molecule
implicit none
   !-------------------------------------------------------------------------
   natom    = 18
   neighmax = 4
   molname  = "hexene"
   !
   if ( allocated(neigh   )) deallocate( neigh   )
   if ( allocated(element )) deallocate( element )
   if ( allocated(molpos  )) deallocate( molpos  )
   if ( allocated(chg     )) deallocate( chg     )
   allocate( element(natom), neigh(neighmax, natom), molpos(3,natom), chg(natom) )
   !
   element( 1) = "CM"
   element( 2) = "HC"
   element( 3) = "HC"
   element( 4) = "CM"
   element( 5) = "HC"
   element( 6) = "CT"
   element( 7) = "HC"
   element( 8) = "HC"
   element( 9) = "CT"
   element(10) = "HC"
   element(11) = "HC"
   element(12) = "CT"
   element(13) = "HC"
   element(14) = "HC"
   element(15) = "CT"
   element(16) = "HC"
   element(17) = "HC"
   element(18) = "HC"
   !
   chg( 1) = -0.23D0
   chg( 2) =  0.115D0
   chg( 3) =  0.115D0
   chg( 4) = -0.115D0
   chg( 5) =  0.115D0
   chg( 6) = -0.12D0
   chg( 7) =  0.06D0
   chg( 8) =  0.06D0
   chg( 9) = -0.12D0
   chg(10) =  0.06D0
   chg(11) =  0.06D0
   chg(12) = -0.12D0
   chg(13) =  0.06D0
   chg(14) =  0.06D0
   chg(15) = -0.18D0
   chg(16) =  0.06D0
   chg(17) =  0.06D0
   chg(18) =  0.06D0
   !
   neigh(:, 1) = (/ 2, 3, 4, 0 /)
   neigh(:, 2) = (/ 1, 0, 0, 0 /)
   neigh(:, 3) = (/ 1, 0, 0, 0 /)
   neigh(:, 4) = (/ 1, 5, 6, 0 /)
   neigh(:, 5) = (/ 4, 0, 0, 0 /)
   neigh(:, 6) = (/ 4, 7, 8, 9 /)
   neigh(:, 7) = (/ 6, 0, 0, 0 /)
   neigh(:, 8) = (/ 6, 0, 0, 0 /)
   neigh(:, 9) = (/ 6,10,11,12 /)
   neigh(:,10) = (/ 9, 0, 0, 0 /)
   neigh(:,11) = (/ 9, 0, 0, 0 /)
   neigh(:,12) = (/ 9,13,14,15 /)
   neigh(:,13) = (/12, 0, 0, 0 /)
   neigh(:,14) = (/12, 0, 0, 0 /)
   neigh(:,15) = (/12,16,17,18 /)
   neigh(:,16) = (/15, 0, 0, 0 /)
   neigh(:,17) = (/15, 0, 0, 0 /)
   neigh(:,18) = (/15, 0, 0, 0 /)
   !
   molpos(:, 1) = (/ -2.4789789561D0, -0.0120427528D0,  0.3140944060D0 /) ! C --> H2C=
   molpos(:, 2) = (/ -3.3579829835D0, -0.0110530222D0,  0.9600682461D0 /) ! H --> H2C=
   molpos(:, 3) = (/ -2.6302631940D0, -0.0229824644D0, -0.7667704305D0 /) ! H --> H2C=
   molpos(:, 4) = (/ -1.2554979739D0, -0.0000875511D0,  0.8454014669D0 /) ! C --> =CH
   molpos(:, 5) = (/ -1.1632102759D0,  0.0112257082D0,  1.9343567904D0 /) ! H --> =CH
   molpos(:, 6) = (/  0.0000000000D0,  0.0000000000D0,  0.0000000000D0 /) ! C --> CH2 3
   molpos(:, 7) = (/ -0.0045167975D0, -0.8825081785D0, -0.6694429963D0 /) ! H --> CH2 3
   molpos(:, 8) = (/ -0.0051159860D0,  0.8827699035D0, -0.6690381115D0 /) ! H --> CH2 3
   molpos(:, 9) = (/  1.2814570908D0,  0.0000000000D0,  0.8570204828D0 /) ! C --> CH2 4
   molpos(:,10) = (/  1.2818535538D0, -0.8827348379D0,  1.5269722792D0 /) ! H --> CH2 4
   molpos(:,11) = (/  1.2819224816D0,  0.8827123376D0,  1.5269962340D0 /) ! H --> CH2 4
   molpos(:,12) = (/  2.5603112321D0,  0.0000000000D0,  0.0000000000D0 /) ! C --> CH2 5
   molpos(:,13) = (/  2.5714478283D0, -0.8827675938D0, -0.6695949925D0 /) ! H --> CH2 5
   molpos(:,14) = (/  2.5714267480D0,  0.8827325812D0, -0.6696414651D0 /) ! H --> CH2 5
   molpos(:,15) = (/  3.8264247459D0,  0.0000250999D0,  0.8673168408D0 /) ! C --> CH3 6
   molpos(:,16) = (/  3.8796498910D0, -0.8915024241D0,  1.5205043957D0 /) ! H --> CH3 6
   molpos(:,17) = (/  3.8796331788D0,  0.8915589754D0,  1.5204964299D0 /) ! H --> CH3 6
   molpos(:,18) = (/  4.7406283631D0,  0.0000288726D0,  0.2449909738D0 /) ! H --> CH3 6
   !-------------------------------------------------------------------------
end subroutine hexene_init
